1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one

C29H42N2O2 — CID 155549506

About 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one

1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one (PubChem CID 155549506) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one
• PubChem CID: 155549506
• Molecular Formula: C29H42N2O2
• Molecular Weight: 450.67 g/mol
• Exact Mass: 450.32
• IUPAC Name: 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one
• SMILES: C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
• InChI: InChI=1S/C29H42N2O2/c1-29-14-13-24-23-10-8-22(33-19-5-18-31-17-4-6-28(31)32)20-21(23)7-9-25(24)26(29)11-12-27(29)30-15-2-3-16-30/h8,10,20,24-27H,2-7,9,11-19H2,1H3/t24-,25-,26+,27+,29+/m1/s1
• InChIKey: GYUZLAIYHZYQPU-GVGNIZHQSA-N
• XLogP: 5.40
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.67
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one (CID 155549506) is 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one is C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1.

What is the InChIKey of 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one?

The InChIKey is GYUZLAIYHZYQPU-GVGNIZHQSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-29-14-13-24-23-10-8-22(33-19-5-18-31-17-4-6-28(31)32)20-21(23)7-9-25(24)26(29)11-12-27(29)30-15-2-3-16-30/h8,10,20,24-27H,2-7,9,11-19H2,1H3/t24-,25-,26+,27+,29+/m1/s1.

What are the key properties of 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one?

1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one has a molecular weight of 450.67 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(8R,9S,13S,14S,17S)-13-methyl-17-pyrrolidin-1-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 155549506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).